N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C25H26FN7O3S — CID 70969119

IUPACN-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)Nc1nncs1
InChIInChI=1S/C25H26FN7O3S/c1-25(2,3)21(23(36)27-12-19(34)29-24-31-28-14-37-24)30-22(35)20-17-6-4-5-7-18(17)33(32-20)13-15-8-10-16(26)11-9-15/h4-11,14,21H,12-13H2,1-3H3,(H,27,36)(H,30,35)(H,29,31,34)
InChIKeyJQRTUTPEBQGZEG-UHFFFAOYSA-N
MW523.59 g/mol
LogP2.97
Rot. Bonds8

About N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 70969119) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID70969119
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC NameN-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)Nc1nncs1
InChIInChI=1S/C25H26FN7O3S/c1-25(2,3)21(23(36)27-12-19(34)29-24-31-28-14-37-24)30-22(35)20-17-6-4-5-7-18(17)33(32-20)13-15-8-10-16(26)11-9-15/h4-11,14,21H,12-13H2,1-3H3,(H,27,36)(H,30,35)(H,29,31,34)
InChIKeyJQRTUTPEBQGZEG-UHFFFAOYSA-N
XLogP2.97
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 70969119) is N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)Nc1nncs1.
What is the InChIKey of N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is JQRTUTPEBQGZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-25(2,3)21(23(36)27-12-19(34)29-24-31-28-14-37-24)30-22(35)20-17-6-4-5-7-18(17)33(32-20)13-15-8-10-16(26)11-9-15/h4-11,14,21H,12-13H2,1-3H3,(H,27,36)(H,30,35)(H,29,31,34).
What are the key properties of N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-oxo-1-[[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]amino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 70969119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).